3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate

C26H31NO4 — CID 143696512

IUPAC3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate
SMILESCC1CN(C(=O)OCC2C3=C(C=CCC=C3)c3ccccc32)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4/c1-17-14-27(15-22(17)24(28)31-26(2,3)4)25(29)30-16-23-20-11-7-5-6-10-18(20)19-12-8-9-13-21(19)23/h6-13,17,22-23H,5,14-16H2,1-4H3/t17?,22-,23?/m1/s1
InChIKeyKBMBFRBCLPZNBT-YUOODBIXSA-N
MW421.54 g/mol
LogP5.10
Rot. Bonds3

About 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate

3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 143696512) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate
PubChem CID143696512
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate
SMILESCC1CN(C(=O)OCC2C3=C(C=CCC=C3)c3ccccc32)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4/c1-17-14-27(15-22(17)24(28)31-26(2,3)4)25(29)30-16-23-20-11-7-5-6-10-18(20)19-12-8-9-13-21(19)23/h6-13,17,22-23H,5,14-16H2,1-4H3/t17?,22-,23?/m1/s1
InChIKeyKBMBFRBCLPZNBT-YUOODBIXSA-N
XLogP5.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid
CID 154726860
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 139211173
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate (CID 143696512) is 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate is CC1CN(C(=O)OCC2C3=C(C=CCC=C3)c3ccccc32)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is KBMBFRBCLPZNBT-YUOODBIXSA-N. The full InChI is InChI=1S/C26H31NO4/c1-17-14-27(15-22(17)24(28)31-26(2,3)4)25(29)30-16-23-20-11-7-5-6-10-18(20)19-12-8-9-13-21(19)23/h6-13,17,22-23H,5,14-16H2,1-4H3/t17?,22-,23?/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate?
3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(7,10-dihydrobenzo[b]azulen-10-ylmethyl) (3S)-4-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 143696512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).